N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 666104
• Molecular Formular: C15H20N6S
• Molecular Mass: 316.4245
• Monoisotopic Mass: 316.14701567
• SMILES: c12c(c(nc(n1)CC)NCCc1nc(c(s1)C)C)cnn2C
• Canonical SMILES: CCc1nc(NCCc2sc(c(n2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6S/c1-5-12-19-14(11-8-17-21(4)15(11)20-12)16-7-6-13-18-9(2)10(3)22-13/h8H,5-7H2,1-4H3,(H,16,19,20)
• InChIKey: NPGPQXASOGISSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.130892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.712302
• LogD (pH = 7.4): 2.7198226
• Log P: 2.7199192
• Molar Refractivity: 101.1598 cm^3
• Polarizability: 33.19776 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.76
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5